3-chloro-4-methyl-2H-isoquinolin-1-one

C10H8ClNO — CID 134913358

IUPAC3-chloro-4-methyl-2H-isoquinolin-1-one
SMILESCc1c(Cl)[nH]c(=O)c2ccccc12
InChIInChI=1S/C10H8ClNO/c1-6-7-4-2-3-5-8(7)10(13)12-9(6)11/h2-5H,1H3,(H,12,13)
InChIKeyFFRRPWRINVYGGR-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.49
Rot. Bonds

About 3-chloro-4-methyl-2H-isoquinolin-1-one

3-chloro-4-methyl-2H-isoquinolin-1-one (PubChem CID 134913358) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-chloro-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-chloro-4-methyl-2H-isoquinolin-1-one
PubChem CID134913358
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-chloro-4-methyl-2H-isoquinolin-1-one
SMILESCc1c(Cl)[nH]c(=O)c2ccccc12
InChIInChI=1S/C10H8ClNO/c1-6-7-4-2-3-5-8(7)10(13)12-9(6)11/h2-5H,1H3,(H,12,13)
InChIKeyFFRRPWRINVYGGR-UHFFFAOYSA-N
XLogP2.49
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 22971523
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CID 139182447
4-methyl-3,5-dihydrobenzo[c][1,7]naphthyridine-2,6-dione
CID 171549932
ethane;3-methyl-2H-isoquinolin-1-one
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4-methyl-2H-isoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-chloro-4-methyl-2H-isoquinolin-1-one (CID 134913358) is 3-chloro-4-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-chloro-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-chloro-4-methyl-2H-isoquinolin-1-one is Cc1c(Cl)[nH]c(=O)c2ccccc12.
What is the InChIKey of 3-chloro-4-methyl-2H-isoquinolin-1-one?
The InChIKey is FFRRPWRINVYGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-6-7-4-2-3-5-8(7)10(13)12-9(6)11/h2-5H,1H3,(H,12,13).
What are the key properties of 3-chloro-4-methyl-2H-isoquinolin-1-one?
3-chloro-4-methyl-2H-isoquinolin-1-one has a molecular weight of 193.63 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 134913358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).